2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one

C16H8ClFN4O2S — CID 10809442

IUPAC2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESO=c1nc2oc(-c3ccccc3Cl)nn2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H8ClFN4O2S/c17-12-4-2-1-3-11(12)13-20-22-15(24-13)19-14(23)21(16(22)25)10-7-5-9(18)6-8-10/h1-8H
InChIKeyJFUCZDCNYYOWNL-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.66
Rot. Bonds2

About 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one

2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (PubChem CID 10809442) has the molecular formula C16H8ClFN4O2S and a molecular weight of 374.78 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
PubChem CID10809442
Molecular FormulaC16H8ClFN4O2S
Molecular Weight374.78 g/mol
Exact Mass374.00
IUPAC Name2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
SMILESO=c1nc2oc(-c3ccccc3Cl)nn2c(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H8ClFN4O2S/c17-12-4-2-1-3-11(12)13-20-22-15(24-13)19-14(23)21(16(22)25)10-7-5-9(18)6-8-10/h1-8H
InChIKeyJFUCZDCNYYOWNL-UHFFFAOYSA-N
XLogP3.66
TPSA65.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-(2-Chlorophenyl)-3-(4-fluorophenyl)-1,3,5-oxadiazine-2,4-dione
CID 21323805
5-(2-chlorophenyl)-3-[(2-fluoroanilino)methyl]-1,3,4-oxadiazole-2(3H)-thione
CID 816367
5-(2-Chlorophenyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 8145503
2-(2-Chlorophenyl)-6-(4-fluorophenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10522433
6-(4-Fluorophenyl)-2-phenyl-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10615943
2-(4-Chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10738209
2-(4-Chlorophenyl)-6-(4-fluorophenyl)-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazine-5,7-dione
CID 10760891
6-(4-Fluorophenyl)-2-phenyl-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one
CID 10807056
5-(2-Chlorophenyl)-3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 35931317
3-[(Diphenylamino)methyl]-5-(2-chlorophenyl)-1,3,4-oxadiazoline-2-thione
CID 3104624
5-(2-Chlorophenyl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 8144071
7-(2-Chlorophenyl)-3,11-diphenyl-10-oxa-5-thia-1,3,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),8,11-triene-4-thione
CID 10790718

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The IUPAC name of 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one (CID 10809442) is 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one.
What is the SMILES notation for 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The canonical SMILES for 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is O=c1nc2oc(-c3ccccc3Cl)nn2c(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
The InChIKey is JFUCZDCNYYOWNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClFN4O2S/c17-12-4-2-1-3-11(12)13-20-22-15(24-13)19-14(23)21(16(22)25)10-7-5-9(18)6-8-10/h1-8H.
What are the key properties of 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one?
2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one has a molecular weight of 374.78 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6-(4-fluorophenyl)-5-sulfanylidene-[1,3,4]oxadiazolo[3,2-a][1,3,5]triazin-7-one is sourced from PubChem (CID 10809442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).